Mrv2104 06072104212D          

 19 20  0  0  0  0            999 V2000
 9997.3207 9999.2493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.1823 9999.2493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.8967 9998.8382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.329510001.3161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.474810001.8075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.758310000.4902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.7511 9996.7725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.7509 9999.2498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.0365 9998.8373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.0365 9998.0123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.7509 9997.5999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.4653 9998.0123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.4653 9998.8373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.042010000.0754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.327510000.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.613110000.0753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.6130 9999.2505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.3274 9998.8379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.0420 9999.2505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  2  0  0  0  0
  4  5  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  8  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
  3 17  1  0  0  0  0
 15  4  1  0  0  0  0
 14  6  1  0  0  0  0
  1  9  1  0  0  0  0
 13  2  1  0  0  0  0
 11  7  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB000328

> <DATABASE_NAME>
phytohub

> <SMILES>
COC1=C(O)C=CC(\C=C\C2=CC(O)=CC(O)=C2)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H14O4/c1-19-15-8-10(4-5-14(15)18)2-3-11-6-12(16)9-13(17)7-11/h2-9,16-18H,1H3/b3-2+

> <INCHI_KEY>
ANNNBEZJTNCXHY-NSCUHMNNSA-N

> <FORMULA>
C15H14O4

> <MOLECULAR_WEIGHT>
258.273

> <EXACT_MASS>
258.089208931

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.03135519447027003

> <JCHEM_AVERAGE_POLARIZABILITY>
27.477170816306103

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-[(1E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]benzene-1,3-diol

> <ALOGPS_LOGP>
2.64

> <JCHEM_LOGP>
3.244719620666666

> <ALOGPS_LOGS>
-3.74

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.43752984451203

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.594213648115653

> <JCHEM_PKA_STRONGEST_BASIC>
-4.893862070232189

> <JCHEM_POLAR_SURFACE_AREA>
69.92

> <JCHEM_REFRACTIVITY>
73.9187

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.66e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
isorhapontigenin

> <JCHEM_VEBER_RULE>
0

$$$$